Crystallography Open Database

Information card for entry 4036710

Preview

Coordinates	4036710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Cl N O2 S
Calculated formula	C32 H26 Cl N O2 S
SMILES	Clc1ccc(CC2=C(S/C(=C\C(=O)c3ccc(OC)cc3)N2c2ccccc2)c2ccc(cc2)C)cc1
Title of publication	p-TSA/Base-Promoted Propargylation/Cyclization of β-Ketothioamides for the Regioselective Synthesis of Highly Substituted (Hydro)thiophenes.
Authors of publication	Nandi, Ganesh Chandra; Singh, Maya Shankar
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	5824 - 5836
a	9.693 ± 0.008 Å
b	11.824 ± 0.01 Å
c	12.174 ± 0.009 Å
α	75.4 ± 0.03°
β	81.66 ± 0.04°
γ	88.8 ± 0.04°
Cell volume	1335.8 ± 1.9 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.684
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235113 (current)	2019-11-23	cif/ Adding structures of 4036710 via cif-deposit CGI script.	4036710.cif